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OpenFreeEnergy / openfe

The Open Free Energy toolkit
https://docs.openfree.energy
MIT License
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Update fetch results #779

Closed richardjgowers closed 6 months ago

richardjgowers commented 6 months ago

fixes the tarball used for gather command for new Settings

re-enables the tests for gather than I'd previously marked as xfail while we were hashing out the new settings

pep8speaks commented 6 months ago

Hello @richardjgowers! Thanks for updating this PR. We checked the lines you've touched for PEP 8 issues, and found:

Line 33:80: E501 line too long (82 > 79 characters)

Comment last updated at 2024-03-27 01:46:36 UTC
codecov[bot] commented 6 months ago

Codecov Report

All modified and coverable lines are covered by tests :white_check_mark:

Project coverage is 92.31%. Comparing base (cb53b61) to head (4ffd426).

Additional details and impacted files ```diff @@ Coverage Diff @@ ## main #779 +/- ## ========================================== - Coverage 93.58% 92.31% -1.28% ========================================== Files 133 133 Lines 9768 9767 -1 ========================================== - Hits 9141 9016 -125 - Misses 627 751 +124 ``` | [Flag](https://app.codecov.io/gh/OpenFreeEnergy/openfe/pull/779/flags?src=pr&el=flags&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=OpenFreeEnergy) | Coverage Δ | | |---|---|---| | [fast-tests](https://app.codecov.io/gh/OpenFreeEnergy/openfe/pull/779/flags?src=pr&el=flag&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=OpenFreeEnergy) | `92.31% <100.00%> (?)` | | | [slow-tests](https://app.codecov.io/gh/OpenFreeEnergy/openfe/pull/779/flags?src=pr&el=flag&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=OpenFreeEnergy) | `?` | | Flags with carried forward coverage won't be shown. [Click here](https://docs.codecov.io/docs/carryforward-flags?utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=OpenFreeEnergy#carryforward-flags-in-the-pull-request-comment) to find out more.

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richardjgowers commented 6 months ago

I've checked locally that the results of openfe gather with all report options gives the same results with this file and with the previous release